2-[1-(sulfanylmethyl)cyclopropyl]acetic acid

• ChemBase编号: 87923
• 分子式: C6H10O2S
• 平均质量: 146.2074
• 单一同位素质量: 146.04015056
• SMILES: O=C(CC1(CC1)CS)O
• Canonical SMILES: SCC1(CC1)CC(=O)O
• InChI: InChI=1S/C6H10O2S/c7-5(8)3-6(4-9)1-2-6/h9H,1-4H2,(H,7,8)
• InChIKey: VFAXPOVKNPTBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(sulfanylmethyl)cyclopropyl]acetic acid
• IUPAC传统名: [1-(sulfanylmethyl)cyclopropyl]acetic acid
• 别名: 2-(1-(巯基甲基)环丙基)乙酸; 1-巯甲基环丙基乙酸; [1-(Mercaptomethyl)cyclopropyl]acetic acid; 1-(Mercaptomethyl)cyclopropaneacetic acid; 2-[1-(mercaptomethyl)cyclopropyl]acetic Acid; 1-(Mercaptomethyl)cyclopropaneacetic Acid; 2-[1-(sulfanylmethyl)cyclopropyl]acetic acid; 1-(Mercaptomethyl)cyclopropylacetic acid; [1-(Sulphanylmethyl)cyclopropyl]acetic acid

登记号

• CAS号: 162515-68-6
• MDL号: MFCD03411600
• PubChem SID: 162074963
• PubChem CID: 9793825

理论计算性质

• Acid pKa: 4.6266575
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.08874412
• LogD (pH = 7.4): -1.6889322
• Log P: 1.0156974
• 摩尔折射率: 36.8964 cm^3
• 极化性: 14.652166 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Methanol,
• 外观: Off-White Solid
• 熔点: 42-46 °C; 43-45°C
• 闪点: >110 °C; >230 °F
• 疏水性(logP): 0.981

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Irritant/Stench
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 97%
• Empirical Formula (Hill Notation): C6H10O2S

详细说明

Sigma Aldrich - 695963

包装
1 g in glass bottle

Toronto Research Chemicals - M253570

An intermediate of Montelukast.